[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate

C19H18O5 — CID 13014375

IUPAC[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate
SMILESCOCC1CC(c2ccc(OC(=O)c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H18O5/c1-22-12-16-11-17(19(21)24-16)13-7-9-15(10-8-13)23-18(20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyVVZCCGSECFXYAD-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.95
Rot. Bonds5

About [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate

[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate (PubChem CID 13014375) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate
PubChem CID13014375
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate
SMILESCOCC1CC(c2ccc(OC(=O)c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C19H18O5/c1-22-12-16-11-17(19(21)24-16)13-7-9-15(10-8-13)23-18(20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyVVZCCGSECFXYAD-UHFFFAOYSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate?
The IUPAC name of [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate (CID 13014375) is [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate.
What is the SMILES notation for [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate?
The canonical SMILES for [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate is COCC1CC(c2ccc(OC(=O)c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate?
The InChIKey is VVZCCGSECFXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-12-16-11-17(19(21)24-16)13-7-9-15(10-8-13)23-18(20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate?
[4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(methoxymethyl)-2-oxooxolan-3-yl]phenyl] benzoate is sourced from PubChem (CID 13014375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).